ergo
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Code for 1-electron integrals, preparatory work for computation of electron-nuclear potential energy matrix V. More...
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static void | copy_data_and_advance_dest_ptr (char **destPtr, const char *srcPtr, size_t nBytes) |
static void | copy_data_and_advance_src_ptr (char *destPtr, const char **srcPtr, size_t nBytes) |
void | organize_distrs_for_V (const IntegralInfo &integralInfo, SetOfDistrsForV &setOfDistrsForV, const std::vector< DistributionSpecStructWithIndexes2 > &inputList, ergo_real threshold, ergo_real maxCharge) |
Code for 1-electron integrals, preparatory work for computation of electron-nuclear potential energy matrix V.
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Referenced by SetOfDistrsForV::write_to_buffer().
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Referenced by SetOfDistrsForV::assign_from_buffer().
void organize_distrs_for_V | ( | const IntegralInfo & | integralInfo, |
SetOfDistrsForV & | setOfDistrsForV, | ||
const std::vector< DistributionSpecStructWithIndexes2 > & | inputList, | ||
ergo_real | threshold, | ||
ergo_real | maxCharge | ||
) |
References A, SetOfDistrsForVInfo::boundingCubeCenterCoords, SetOfDistrsForVInfo::boundingCubeWidth, compute_multipole_moments(), multipole_struct_small::degree, SetOfDistrsForV::distrList, SetOfDistrsForV::groupList, SetOfDistrsForV::info, MAX_MULTIPOLE_DEGREE_BASIC, SetOfDistrsForVInfo::maxExtentForAll, SetOfDistrsForVInfo::maxMomentVectorNormForAll, maxMomentVectorNormStruct::maxMomentVectorNormList, SetOfDistrsForV::maxMomentVectorNormList, multipole_struct_small::momentList, SetOfDistrsForV::multipoleList, multipole_struct_small::noOfMoments, sort_distr_list(), template_blas_fabs(), template_blas_log(), and template_blas_sqrt().
Referenced by compute_V_hierarchical().